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All results from a given calculation for CH2SiH2 (silaethylene)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-329.140112
Energy at 298.15K-329.143403
HF Energy-328.982934
Nuclear repulsion energy50.362252
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3184 3047 0.62      
2 A1 2225 2129 50.41      
3 A1 1479 1415 1.61      
4 A1 959 917 58.53      
5 A1 905 865 22.33      
6 A2 758 725 0.00      
7 B1 839 803 62.76      
8 B1 440 421 21.32      
9 B2 3289 3147 2.14      
10 B2 2253 2156 148.71      
11 B2 910 871 75.44      
12 B2 493 472 13.53      

Unscaled Zero Point Vibrational Energy (zpe) 8867.3 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 8484.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-31G
ABC
3.40087 0.47064 0.41342

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.187
Si2 0.000 0.000 0.565
H3 0.000 0.926 -1.760
H4 0.000 -0.926 -1.760
H5 0.000 1.265 1.364
H6 0.000 -1.265 1.364

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6
C11.75201.08921.08922.84752.8475
Si21.75202.50272.50271.49641.4964
H31.08922.50271.85293.14213.8159
H41.08922.50271.85293.81593.1421
H52.84751.49643.14213.81592.5305
H62.84751.49643.81593.14212.5305

picture of silaethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H5 122.267 C1 Si2 H6 122.267
Si2 C1 H3 121.730 Si2 C1 H4 121.730
H3 C1 H4 116.540 H5 Si2 H6 115.465
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability